1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(propan-2-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 447593
• Molecular Formular: C21H36N2O2
• Molecular Mass: 348.52274
• Monoisotopic Mass: 348.2776784
• SMILES: c1(CN(C(C)C)C)c(OCC(CN(C2CCCCC2)C)O)cccc1
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1ccccc1CN(C(C)C)C
• InChI: InChI=1S/C21H36N2O2/c1-17(2)22(3)14-18-10-8-9-13-21(18)25-16-20(24)15-23(4)19-11-6-5-7-12-19/h8-10,13,17,19-20,24H,5-7,11-12,14-16H2,1-4H3
• InChIKey: NLRXZMSCXFWLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclohexyl(methyl)amino]-3-(2-{[methyl(propan-2-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[cyclohexyl(methyl)amino]-3-(2-{[isopropyl(methyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[cyclohexyl(methyl)amino]-3-(2-{[isopropyl(methyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7254288
• LogD (pH = 7.4): 0.08318772
• Log P: 3.7179344
• Molar Refractivity: 105.2271 cm^3
• Polarizability: 41.589428 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.04
• LOG S: -2.12
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8